N-benzyl-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 213797
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C24H25NO5/c1-15-11-21(27)29-23-17-9-10-24(2,3)30-18(17)12-19(22(15)23)28-14-20(26)25-13-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,25,26)
• InChIKey: TUAALVOPBFAJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-benzyl-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164269707
• PubChem CID: 4868943

CALCULATED PROPERTIES

• Acid pKa: 13.957148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5682104
• LogD (pH = 7.4): 3.5682104
• Log P: 3.5682104
• Molar Refractivity: 113.1407 cm^3
• Polarizability: 43.623955 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds